(5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C28H21IN2O2S — CID 137079870

About (5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137079870) has the molecular formula C28H21IN2O2S and a molecular weight of 576.46 g/mol. Its IUPAC name is (5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137079870
• Molecular Formula: C28H21IN2O2S
• Molecular Weight: 576.46 g/mol
• Exact Mass: 576.04
• IUPAC Name: (5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccc5ccccc5c4)c(I)c3)S2)cc1
• InChI: InChI=1S/C28H21IN2O2S/c1-18-6-11-23(12-7-18)30-28-31-27(32)26(34-28)16-19-9-13-25(24(29)15-19)33-17-20-8-10-21-4-2-3-5-22(21)14-20/h2-16H,17H2,1H3,(H,30,31,32)/b26-16+
• InChIKey: AYJVSERQGHMWRK-WGOQTCKBSA-N
• XLogP: 7.22
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.46
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137079870) is (5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccc5ccccc5c4)c(I)c3)S2)cc1.

What is the InChIKey of (5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is AYJVSERQGHMWRK-WGOQTCKBSA-N. The full InChI is InChI=1S/C28H21IN2O2S/c1-18-6-11-23(12-7-18)30-28-31-27(32)26(34-28)16-19-9-13-25(24(29)15-19)33-17-20-8-10-21-4-2-3-5-22(21)14-20/h2-16H,17H2,1H3,(H,30,31,32)/b26-16+.

What are the key properties of (5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 576.46 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137079870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).